The effect of point defects formation on the magnetic properties of Fe2MnGa: A first-principles study

Density functional theory-based calculations have been performed to investigate the effect of point defects formation on the ground-state magnetic properties of the Fe2MnGa compound. The calculated formation energies for vacancies, antisite and exchange defects point out which defects have the most probability to be formed. The density of states calculations denotes that the formation of a point defect in Fe2MnGa induces changes in the electronic structure. As a result of these changes almost all defect structures studied show an increase in the total magnetic moment relative to that of the ideal compound. Great modifications are also observed in the values of the magnetic moments of Fe and Mn atoms. Several defect structures have a complicated magnetic arrangement (antiferromagnetic or ferromagnetic) of the atomic magnetic moments depending on the site's position due to the atomic disorder.